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3-(carboxymethoxy)-5-(6-((((R)-2-((R)-1-(N-hydroxyformamido)propyl)heptanamido)methyl)carbamoyl)pyridin-2-yl)benzoic acid trifluoroacetic acid salt ID: ALA4547822
Chembl Id: CHEMBL4547822
PubChem CID: 155553297
Max Phase: Preclinical
Molecular Formula: C29H35F3N4O11
Molecular Weight: 558.59
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(OCC(=O)O)cc(C(=O)O)c2)n1)[C@@H](CC)N(O)C=O.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C27H34N4O9.C2HF3O2/c1-3-5-6-8-20(23(4-2)31(39)16-32)25(35)28-15-29-26(36)22-10-7-9-21(30-22)17-11-18(27(37)38)13-19(12-17)40-14-24(33)34;3-2(4,5)1(6)7/h7,9-13,16,20,23,39H,3-6,8,14-15H2,1-2H3,(H,28,35)(H,29,36)(H,33,34)(H,37,38);(H,6,7)/t20-,23-;/m1./s1
Standard InChI Key: XVTGILJSRKUSHT-KFWGXXPESA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 558.59Molecular Weight (Monoisotopic): 558.2326AlogP: 2.54#Rotatable Bonds: 17Polar Surface Area: 195.46Molecular Species: ACIDHBA: 8HBD: 5#RO5 Violations: 1HBA (Lipinski): 13HBD (Lipinski): 5#RO5 Violations (Lipinski): 2CX Acidic pKa: 2.94CX Basic pKa: 2.14CX LogP: 2.57CX LogD: -4.12Aromatic Rings: 2Heavy Atoms: 40QED Weighted: 0.06Np Likeness Score: -0.29
References 1. (2017) Hydroxy formamide derivatives and their use,